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	hartrees
Energy at 0K	-313.524143
Energy at 298.15K	-313.531541
Nuclear repulsion energy	231.480599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3529	80.21
2	A	3650	3522	40.35
3	A	3550	3426	30.72
4	A	1676	1617	261.43
5	A	1604	1548	13.00
6	A	1510	1457	24.41
7	A	1414	1364	16.52
8	A	1307	1261	9.64
9	A	1166	1126	9.75
10	A	1116	1077	14.01
11	A	1077	1040	7.99
12	A	1043	1007	27.17
13	A	1030	994	1.75
14	A	772	745	57.89
15	A	740	714	0.73
16	A	729	703	5.49
17	A	662	639	221.32
18	A	513	495	68.22
19	A	388	374	6.04
20	A	311	300	4.45
21	A	268	258	46.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.622	-0.042	-0.005
H2	0.004	2.016	-0.060
N3	0.203	1.025	-0.008
N4	1.485	0.576	0.005
N5	1.406	-0.703	0.010
N6	0.121	-1.135	0.011
H7	-2.429	0.709	0.511
H8	-2.400	-0.906	0.068
N9	-1.993	0.013	-0.088

	C1	H2	N3	N4	N5	N6	H7	H8	N9
C1		2.1521	1.3492	2.1952	2.1329	1.3211	2.0236	1.9782	1.3751
H2	2.1521		1.0122	2.0669	3.0607	3.1542	2.8200	3.7859	2.8287
N3	1.3492	1.0122		1.3579	2.1060	2.1619	2.7014	3.2423	2.4199
N4	2.1952	2.0669	1.3579		1.2816	2.1881	3.9481	4.1580	3.5243
N5	2.1329	3.0607	2.1060	1.2816		1.3561	4.1172	3.8119	3.4753
N6	1.3211	3.1542	2.1619	2.1881	1.3561		3.1857	2.5315	2.4074
H7	2.0236	2.8200	2.7014	3.9481	4.1172	3.1857		1.6745	1.0162
H8	1.9782	3.7859	3.2423	4.1580	3.8119	2.5315	1.6745		1.0170
N9	1.3751	2.8287	2.4199	3.5243	3.4753	2.4074	1.0162	1.0170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H2	130.856	C1	N3	N4	108.369
C1	N6	N5	105.625	C1	N9	H7	114.775
C1	N9	H8	110.689	H2	N3	N4	120.705
N3	C1	N6	108.113	N3	C1	N9	125.309
N3	N4	N5	105.817	N4	N5	N6	112.073
N6	C1	N9	126.460	H7	N9	H8	110.884

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.314
2	H	0.125
3	N	-0.105
4	N	-0.080
5	N	-0.092
6	N	-0.246
7	H	0.121
8	H	0.133
9	N	-0.169

	x	y	z	Total
	-4.906	3.509	0.968	6.109
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	119.903
(<r²>)^1/2	10.950

All results from a given calculation for CH3N5 (5-Aminotetrazole)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₃N₅ (5-Aminotetrazole)